13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C26H22 — CID 140946482

IUPAC13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCC(C)(C)c1c2ccc3ccccc3c2cc2c1ccc1ccccc12
InChIInChI=1S/C26H22/c1-26(2,3)25-21-14-12-17-8-4-6-10-19(17)23(21)16-24-20-11-7-5-9-18(20)13-15-22(24)25/h4-16H,1-3H3
InChIKeyMQPQEBXHJJPTTD-UHFFFAOYSA-N
MW334.46 g/mol
LogP7.60
Rot. Bonds

About 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 140946482) has the molecular formula C26H22 and a molecular weight of 334.46 g/mol. Its IUPAC name is 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID140946482
Molecular FormulaC26H22
Molecular Weight334.46 g/mol
Exact Mass334.17
IUPAC Name13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCC(C)(C)c1c2ccc3ccccc3c2cc2c1ccc1ccccc12
InChIInChI=1S/C26H22/c1-26(2,3)25-21-14-12-17-8-4-6-10-19(17)23(21)16-24-20-11-7-5-9-18(20)13-15-22(24)25/h4-16H,1-3H3
InChIKeyMQPQEBXHJJPTTD-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-methylnaphthalene
CID 3019593
13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 134198749
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
5-tert-butylchrysene
CID 140946805
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
9-tert-butyl-10-methylanthracene
CID 58161441
9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene
CID 123371385
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane
CID 158578226
ethane;methane;phenanthrene
CID 144939263
chrysene;iron
CID 157379031
ethane;methane;phenanthrene
CID 144938954

Frequently Asked Questions

What is the IUPAC name of 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 140946482) is 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CC(C)(C)c1c2ccc3ccccc3c2cc2c1ccc1ccccc12.
What is the InChIKey of 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is MQPQEBXHJJPTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22/c1-26(2,3)25-21-14-12-17-8-4-6-10-19(17)23(21)16-24-20-11-7-5-9-18(20)13-15-22(24)25/h4-16H,1-3H3.
What are the key properties of 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 334.46 g/mol, XLogP of 7.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 140946482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).